New insight into the photoinduced wavelength dependent decay mechanisms of the ferulic acid system on the excited states.
Deactivation process
Dynamics simulation
Excited state
Wavelength dependent
Journal
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
ISSN: 1873-3557
Titre abrégé: Spectrochim Acta A Mol Biomol Spectrosc
Pays: England
ID NLM: 9602533
Informations de publication
Date de publication:
15 Oct 2020
15 Oct 2020
Historique:
received:
05
03
2020
revised:
28
05
2020
accepted:
29
05
2020
pubmed:
20
6
2020
medline:
20
6
2020
entrez:
20
6
2020
Statut:
ppublish
Résumé
The ferulic acid (FA) is a kind of phenolic acid widely exists in nature plants. Apart from its medicinal values, the FA is also widely applied in cosmetic industry. Recently, it was found to have potential applications in commercial sunscreens for its strong photostability and photoprotection property from harmful UV rays. Such excellent property lies in the ultrafast decay process of the FA system when exposure to the UV light, but the underlying detailed relaxation pathway is still less clear-cut. In the current work, high-level ab initio electronic structure calculations and on-the-fly surface hopping dynamics simulations were employed to explore the photoinduced decay mechanism of the FA system both on the S
Identifiants
pubmed: 32554260
pii: S1386-1425(20)30544-8
doi: 10.1016/j.saa.2020.118565
pii:
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
118565Informations de copyright
Copyright © 2020 Elsevier B.V. All rights reserved.
Déclaration de conflit d'intérêts
Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.